Sequence-based drug-target binding site pre-training enables cryptic pocket detection and improves binding affinity and kinetics prediction

Abstract Accurately characterizing protein-ligand binding, such as binding site, affinity and kinetics, is critical for accelerating drug discovery. However, many existing computational methods face key limitations, including insufficient integration of comprehensive databases, inadequate representa...

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Detalles Bibliográficos

Principais autores:	Shuo Zhang, Li Xie, Daniel Tiourine, Lei Xie
Formato:	Artigo
Idioma:	Inglês
Publicado:	BMC 2026-05-01
Series:	Journal of Cheminformatics
Assuntos:	Deep learning Machine learning Transfer learning Drug-target interaction Binding site Binding affinity
Acceso en liña:	https://doi.org/10.1186/s13321-026-01227-0
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